GC3 Active/Inactive Classification - Cathepsin S (Stage 1A)

Grand Challenge 3 - Active/Inactive Classification - Cathepsin S (Stage 1A)

Kendall's τ

Spearman's ρ

Receipt ID Submitter Name PI/Group Name Number of Ligands Kendall's τ Kendall's τ Error Spearman's ρ Spearman's ρ Error Method Name Software Method Type
hn0qy Zixuan CangGuo-wei wei 136 0.13 0.06 0.19 0.08 tml-bp(consensus)/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
omotr Alexandre BonvinAlexandre bonvin 136 0.11 0.06 0.17 0.09 haddock/prodigy scoring protocol haddock2.2 webserver / devel version of prodigy-lig structure-based scoring
ru7zn Zhe JiaEmil alexov, feng ding 136 0.16 0.05 0.25 0.08 medusa 1.1 medusa 1.1 structure-based scoring
4pakq Jocelyn SunseriDavid koes 136 0.23 0.06 0.32 0.08 autodock vina docking with cnn scoring model rescoring docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, then rescoring performed using gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina and the default cnn scoring model, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py, ensemble of receptors chosen via pocketome. structure-based scoring
vihk2 Xiaoqin ZouXiaoqin zou 136 0.19 0.06 0.29 0.08 vina score vina score structure-based scoring
3hz34 Minsup KimCb2 / art e. cho 136 0.12 0.06 0.17 0.09 qmmm/pbsa (quantum mechanics/molecular mechancis - poissonboltzmann surface area) qsite 6.6 structure-based scoring
taqir Ashutosh KumarKam zhang 136 0.22 0.05 0.33 0.08 cdvs scoring maestro glide 6.1 structure-based scoring
pgipt Jocelyn SunseriDavid koes 136 0.25 0.06 0.36 0.08 autodock vina docking with cnn affinity model rescoring docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, then rescoring performed using gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina and the default cnn affinity model, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py, ensemble of receptors chosen via pocketome. structure-based scoring
xz8so Oleg StroganovMolecular technologies, llc 136 0.13 0.05 0.21 0.08 leadfinder baseline corrected minimum dg score leadfinder v 1708 structure-based scoring
4jk3r Jocelyn SunseriDavid koes 136 0.25 0.06 0.37 0.08 cnn docking with scoring model ranking docking performed with gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina , conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py, ensemble of receptors chosen via pocketome. structure-based scoring
vns3a Oleg StroganovMolecular technologies, llc 136 0.21 0.06 0.31 0.08 leadfinder baseline dg score leadfinder v 1708 structure-based scoring
zs7oa Zhe JiaEmil alexov, feng ding 136 0.16 0.06 0.23 0.08 delphi-gaussian dielectric mm/pbsa medusa 1.1/delphi 7.1/namd 2.11/amber 14/gaussian 09/vmd 1.9.3 structure-based scoring
uwrw5 Zhe JiaEmil alexov, feng ding 136 0.16 0.06 0.23 0.09 delphi-gaussian dielectric mm/pbsa medusa 1.1/delphi 7.1/namd 2.11/amber 14/gaussian 09/vmd 1.9.3 structure-based scoring
jg6d4 Bogdan IorgaBogdan iorga 136 0.29 0.05 0.43 0.08 d3r-gc3-scoring-best-score-constraints cactvs chemoinformatics toolkit v3.433/schr̦dinger suite 2016-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 structure-based scoring
hfbm5 Oleg StroganovMolecular technologies, llc 136 0.1 0.05 0.18 0.08 leadfinder baseline corrected median dg score leadfinder v 1708 structure-based scoring
m7oq4 Duc NguyenGuo-wei wei 136 0.15 0.06 0.21 0.08 ri-score/tdl-bp/gold/autodock vina/schrodinger ri-score/tdl-bp/gold/autodock vina/schrodinger structure-based scoring
5b5wz    136 0.22 0.06 0.32 0.08 openbabel/amber16/mgltools/autodock vina openbabel/amber16/mgltools/autodock vina method 1 structure-based scoring
w83jw    136 0.25 0.06 0.37 0.08 glide docking glide in 2017-2 release structure-based scoring
w6bwq Oleg StroganovMolecular technologies, llc 136 0.17 0.05 0.27 0.08 leadfinder dg score on ensemble leadfinder v 1708 structure-based scoring
xyy85 Duc NguyenGuo-wei wei 136 0.12 0.06 0.17 0.08 ri-score/tdl-bp/gold/autodock vina/schrodinger ri-score/tdl-bp/gold/autodock vina/schrodinger structure-based scoring
v3c55 Bogdan IorgaBogdan iorga 136 0.24 0.06 0.34 0.08 d3r-gc3-scoring-best-rmsd cactvs chemoinformatics toolkit v3.433/schr̦dinger suite 2016-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 structure-based scoring
etiak Xiaoqin ZouXiaoqin zou 136 0.17 0.06 0.25 0.08 itscore2 itscore2 structure-based scoring
vtuzm Polo LamMax totrov 136 0.45 0.05 0.63 0.06 icm/apf 3d qsar molsoft icm 3.8-5 structure-based scoring
3k3fn Dima KozakovDima kozakov 136 0.13 0.05 0.19 0.08 mc-refine in house monte-carlo/autodock vina/rdkit/ligsift structure-based scoring
dhr26 Bogdan IorgaBogdan iorga 136 0.28 0.06 0.39 0.08 d3r-gc3-scoring-best-score cactvs chemoinformatics toolkit v3.433/schr̦dinger suite 2016-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 structure-based scoring
8uer8 Zhe JiaEmil alexov, feng ding 136 0.15 0.06 0.23 0.09 delphi-gaussian dielectric mm/pbsa medusa 1.1/delphi 7.1/namd 2.11/amber 14/gaussian 09/vmd 1.9.3 structure-based scoring
oj2uj Zhe JiaEmil alexov, feng ding 136 0.15 0.06 0.22 0.09 delphi-gaussian dielectric mm/pbsa medusa 1.1/delphi 7.1/namd 2.11/amber 14/gaussian 09/vmd 1.9.3 structure-based scoring
wcrem Bentley WingertCarlos camacho 136 0.2 0.05 0.3 0.08 align_close smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 structure-based scoring
q4sb0 Bentley WingertCarlos camacho 136 0.23 0.05 0.34 0.08 dock_close smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 structure-based scoring
fayra Jocelyn SunseriDavid koes 136 0.17 0.06 0.25 0.08 autodock vina baseline docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py, ensemble of receptors chosen via pocketome. structure-based scoring
04kya Zixuan CangGuo-wei wei 136 0.11 0.06 0.15 0.08 tml-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
ppyff    136 0.26 0.06 0.37 0.08 maestro/mgltools/autodock vina maestro/mgltools/autodock vina method 1 structure-based scoring
0qyrq Xiaoqin ZouXiaoqin zou 136 0.24 0.06 0.34 0.08 vina score vina score structure-based scoring
evkuh Jocelyn SunseriDavid koes 136 0.21 0.06 0.3 0.08 cnn docking with affinity model ranking docking performed with gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina , conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py, ensemble of receptors chosen via pocketome. structure-based scoring
5r4cd Jonathan BohmannMedicinal and process chemistry 136 -0.04 0.06 -0.06 0.09 rhodium hts / center-of-mass guided rhodium hts 380e9-x9 structure-based scoring
uvjt0 Xiaoqin ZouXiaoqin zou 136 0.14 0.06 0.2 0.09 itscore2 itscore2 structure-based scoring
t3dbz Zixuan CangGuo-wei wei 136 0.15 0.05 0.22 0.08 tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
72yx7    135 -0.07 0.06 -0.12 0.09 pose filter ensemble (pfe) plus chemguass4 scoring method discovery studio 2017/omega 2.5/oedocking 3.0/pfe structure-based scoring
tq8gb Duc NguyenGuo-wei wei 136 0.12 0.06 0.18 0.09 ri-score/tdl-bp/gold/autodock vina/schrodinger ri-score/tdl-bp/gold/autodock vina/schrodinger structure-based scoring
8vvhy Zhe JiaEmil alexov, feng ding 136 0.23 0.05 0.35 0.07 medusa 1.1 medusa 1.1 structure-based scoring
f3ifz    136 0.24 0.05 0.36 0.08 openbabel/amber16/mgltools/autodock vina openbabel/amber16/mgltools/autodock vina method 1 structure-based scoring
44mp4 Zixuan CangGuowei wei 136 0.09 0.06 0.12 0.09 tml-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
7ohx4 Alejandro Varela rialComputational biophysics 136 -0.07 0.05 -0.11 0.08 cnn deep affinity prediction mgltools-1.5.6/tensorflow1.2/autodock vina/rdkit2015.09.1 ligand-based scoring
886g0 Thomas EvangelidisThomas evangelidis 136 -0.1 0.06 -0.15 0.08 scaffopt_score6 ligprep v33013 scaffopt ligand-based scoring
kevrd Alexandre BonvinAlexandre bonvin 136 0.36 0.05 0.5 0.07 cathepsin-specific ligand-similarity based prediction chemminer, libsvm 3.21 ligand-based scoring
drexw Thomas EvangelidisThomas evangelidis 136 0.06 0.06 0.08 0.09 scaffopt_score8 ligprep v33013 scaffopt ligand-based scoring
t6fkw Thomas EvangelidisThomas evangelidis 136 0.06 0.06 0.09 0.09 scaffopt_score5 ligprep v33013 scaffopt ligand-based scoring
dfagm Thomas EvangelidisThomas evangelidis 136 0.06 0.06 0.08 0.09 scaffopt_score9 ligprep v33013 scaffopt ligand-based scoring
kb2du Thomas EvangelidisThomas evangelidis 136 0.35 0.04 0.51 0.06 scaffopt_score4 ligprep v33013 scaffopt ligand-based scoring
2wz45 Thomas EvangelidisThomas evangelidis 136 -0.05 0.06 -0.07 0.09 scaffopt_score7 ligprep v33013 scaffopt ligand-based scoring
hwsq5 Thomas EvangelidisThomas evangelidis 133 0.15 0.06 0.23 0.09 scaffopt_score2 ligprep v33013 scaffopt ligand-based scoring
m5xb8 Thomas EvangelidisThomas evangelidis 136 0.09 0.06 0.13 0.09 scaffopt_score3 ligprep v33013 scaffopt ligand-based scoring
amspz Thomas EvangelidisThomas evangelidis 136 0.11 0.06 0.16 0.08 scaffopt_score1 ligprep v33013 scaffopt ligand-based scoring